methyl 1-azabicyclo[2.2.2]octane-4-carboxylate

• ChemBase ID: 796067
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N12CCC(CC1)(CC2)C(=O)OC
• Canonical SMILES: COC(=O)C12CCN(CC1)CC2
• InChI: InChI=1S/C9H15NO2/c1-12-8(11)9-2-5-10(6-3-9)7-4-9/h2-7H2,1H3
• InChIKey: IEVLTLPETASBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-azabicyclo[2.2.2]octane-4-carboxylate
• IUPAC Traditional name: methyl 1-azabicyclo[2.2.2]octane-4-carboxylate
• Synonyms: 1-Azabicyclo[2.2.2]octane-4-carboxylic acid, methyl ester

Database IDs

• CAS Number: 51069-26-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.124273
• LogD (pH = 7.4): -0.35030848
• Log P: 0.4916556
• Molar Refractivity: 45.9085 cm^3
• Polarizability: 18.148947 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%